tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate

C23H32N4O4 — CID 176581654

IUPACtert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate
SMILESCCc1cccc(-c2cnc(C(=O)NCCOCCN)c(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C23H32N4O4/c1-5-16-7-6-8-17(13-16)18-14-19(27-22(29)31-23(2,3)4)20(26-15-18)21(28)25-10-12-30-11-9-24/h6-8,13-15H,5,9-12,24H2,1-4H3,(H,25,28)(H,27,29)
InChIKeyWOOUXKAELHYAFM-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.36
Rot. Bonds9

About tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate

tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate (PubChem CID 176581654) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate
PubChem CID176581654
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Nametert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate
SMILESCCc1cccc(-c2cnc(C(=O)NCCOCCN)c(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C23H32N4O4/c1-5-16-7-6-8-17(13-16)18-14-19(27-22(29)31-23(2,3)4)20(26-15-18)21(28)25-10-12-30-11-9-24/h6-8,13-15H,5,9-12,24H2,1-4H3,(H,25,28)(H,27,29)
InChIKeyWOOUXKAELHYAFM-UHFFFAOYSA-N
XLogP3.36
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate
CID 176576177
5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid
CID 176581566
tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
CID 176581675
methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 177119180
9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate
CID 176577853
2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid
CID 176577507
ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate
CID 176575588
tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate
CID 176577408
3-acetamido-5-(3-ethylphenyl)pyridine-2-carboxylic acid;ethane
CID 176581887
tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane
CID 176580229
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[5-(3-cyclopropylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]carbamate
CID 176579345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate (CID 176581654) is tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate is CCc1cccc(-c2cnc(C(=O)NCCOCCN)c(NC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate?
The InChIKey is WOOUXKAELHYAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-5-16-7-6-8-17(13-16)18-14-19(27-22(29)31-23(2,3)4)20(26-15-18)21(28)25-10-12-30-11-9-24/h6-8,13-15H,5,9-12,24H2,1-4H3,(H,25,28)(H,27,29).
What are the key properties of tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate?
tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate has a molecular weight of 428.53 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 176581654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).